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CHEMBRIDGE-ZINC03003233

 MMsINC code: MMs00751144
Type: Ionized
Formula: C18H24NO+
SMILES:   O(CC[NH2+]CCCC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H23NO/c1-2-3-13-19-14-15-20-18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,19H,2-3,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -4.64839  SlogP: 3.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869864  Sterimol/B1: 3.12456  Sterimol/B2: 4.15125  Sterimol/B3: 4.4007
  Sterimol/B4: 5.32796  Sterimol/L: 15.6866 
 
 Surface and Volume Properties
  Accessible surface: 524.769  Positive charged surface: 381.616  Negative charged surface: 142.48  Volume: 302.125
  Hydrophobic surface: 482.372  Hydrophilic surface: 42.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00751143
CHEMBRIDGE-ZINC03003233